`airsspy.vasptools`#

Utilities for local VASP AIRSS runs.

Module Contents#

`parse_potcar_map`	Parse `Element=symbol` POTCAR map options.
`parse_seed_incar`	Parse seed INCAR content with pymatgen.
`split_incar_settings`	Split airsspy control keys from VASP INCAR settings.
`resolve_input_set_class`	Resolve a pymatgen VASP input set class.
`structure_from_cell_text`	Convert CASTEP/AIRSS cell text to a pymatgen Structure.
`structure_from_res`	Read a single RES file as a pymatgen Structure.
`assemble_potcar`	Assemble a concatenated POTCAR from a simple local potential library.
`prepare_vasp_inputs`	Prepare VASP input files for a structure and return preparation metadata.
`build_vasp_rem_lines`	Build REM metadata lines for VASP results.
`compose_vasp_task_doc`	Collect VASP outputs and write an AIRSS RES file.

`CONTROL_INPUT_SET`
`CONTROL_PREFIX`

airsspy.vasptools.parse_potcar_map(values: tuple[str, ...] | list[str]) → dict[str, str][source]#: Parse Element=symbol POTCAR map options.

airsspy.vasptools.parse_seed_incar(incar_content: str)[source]#: Parse seed INCAR content with pymatgen.

airsspy.vasptools.split_incar_settings(incar) → tuple[dict[str, Any], dict[str, Any]][source]#: Split airsspy control keys from VASP INCAR settings.

airsspy.vasptools.resolve_input_set_class(name: str)[source]#: Resolve a pymatgen VASP input set class.

airsspy.vasptools.structure_from_cell_text(cell_text: str)[source]#: Convert CASTEP/AIRSS cell text to a pymatgen Structure.

airsspy.vasptools.structure_from_res(path: str | pathlib.Path)[source]#: Read a single RES file as a pymatgen Structure.

airsspy.vasptools.assemble_potcar(structure, output_path: str | pathlib.Path, *, potcar_dir: str | None = None, potcar_map: dict[str, str] | None = None, resolved_symbols: dict[str, str] | None = None) → list[dict[str, str]][source]#: Assemble a concatenated POTCAR from a simple local potential library.

airsspy.vasptools.prepare_vasp_inputs(struct_name: str, structure, incar_content: str, *, mode: str, pressure: float = 0.0, potcar_dir: str | None = None, potcar_map: dict[str, str] | None = None, kpoints_path: str | pathlib.Path | None = None, workdir: str | pathlib.Path | None = None) → dict[str, Any][source]#: Prepare VASP input files for a structure and return preparation metadata.

airsspy.vasptools.build_vasp_rem_lines(struct_name: str, metadata: dict[str, Any] | None = None) → list[str][source]#: Build REM metadata lines for VASP results.

airsspy.vasptools.compose_vasp_task_doc(struct_name: str, metadata: dict[str, Any] | None = None) → dict[str, Any][source]#: Collect VASP outputs and write an AIRSS RES file.